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{
"id": "mp-1094396",
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"structure_string": "Mg6 Ti2\n1.0\n4.955303 0.000000 0.000000\n0.000000 5.483768 0.000000\n0.000000 0.000000 6.200814\nMg Ti\n6 2\ndirect\n0.000000 0.668452 0.247394 Mg\n0.000000 0.165098 0.500000 Mg\n0.000000 0.668452 0.752606 Mg\n0.500000 0.834902 0.000000 Mg\n0.500000 0.331548 0.252606 Mg\n0.500000 0.331548 0.747394 Mg\n0.000000 0.155456 0.000000 Ti\n0.500000 0.844544 0.500000 Ti\n",
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{
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"structure_string": "Rb2 Cr1 Hg1 F6\n1.0\n6.657218 0.000000 0.000000\n3.328609 5.765320 0.000000\n3.328609 1.921773 5.435596\nRb Cr Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Hg\n0.198685 0.801315 0.198685 F\n0.801315 0.801315 0.198685 F\n0.801315 0.198685 0.801315 F\n0.801315 0.198685 0.198685 F\n0.198685 0.801315 0.801315 F\n0.198685 0.198685 0.801315 F\n",
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"volume": 208.62356702477516,
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"formula_full": "Rb2 Cr1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1041241",
"created_at": "2022-09-04T14:47:37.231968Z",
"structure_string": "Ca2 Ho2 Mo4 O12\n1.0\n5.791502 0.000000 0.000000\n0.000000 5.479169 0.000000\n0.000000 5.398596 8.021615\nCa Ho Mo O\n2 2 4 12\ndirect\n0.695539 0.263495 0.249237 Ca\n0.304461 0.263495 0.749237 Ca\n0.184764 0.725719 0.251023 Ho\n0.815236 0.725719 0.751023 Ho\n0.748075 0.999493 0.999976 Mo\n0.747208 0.498978 0.499525 Mo\n0.251925 0.999493 0.499976 Mo\n0.252792 0.498978 0.999525 Mo\n0.698431 0.120094 0.745136 O\n0.434548 0.744013 0.064869 O\n0.440419 0.387999 0.437666 O\n0.960116 0.627150 0.065910 O\n0.949358 0.269879 0.436498 O\n0.187666 0.859916 0.754057 O\n0.301569 0.120094 0.245136 O\n0.565452 0.744013 0.564869 O\n0.559581 0.387999 0.937666 O\n0.050642 0.269879 0.936498 O\n0.039884 0.627150 0.565910 O\n0.812334 0.859916 0.254057 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-Ho-Mo-O",
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"formula_full": "Ca2 Ho2 Mo4 O12",
"formula_reduced": "CaHo(MoO3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:10.554000Z",
"spacegroup": 7
},
{
"id": "mp-1246726",
"created_at": "2022-09-04T14:47:37.529361Z",
"structure_string": "Dy1 Mg2 Mn3 S8\n1.0\n6.452854 0.038436 3.789839\n2.186432 6.078195 3.791100\n0.051009 0.037643 7.491258\nDy Mg Mn S\n1 2 3 8\ndirect\n0.499993 0.500017 0.499973 Dy\n0.874381 0.874483 0.874507 Mg\n0.125625 0.125505 0.125508 Mg\n0.499992 0.499974 0.999999 Mn\n0.999967 0.500060 0.500003 Mn\n0.500074 0.999996 0.500012 Mn\n0.740226 0.740201 0.740120 S\n0.245556 0.245398 0.719895 S\n0.245544 0.719867 0.245404 S\n0.719842 0.245521 0.245511 S\n0.754431 0.280122 0.754583 S\n0.280158 0.754475 0.754474 S\n0.259766 0.259778 0.259900 S\n0.754450 0.754596 0.280112 S\n",
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"elements": [
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],
"chemical_system": "Dy-Mg-Mn-S",
"density": 3.6038035976092573,
"density_atomic": 0.048041646494478486,
"volume": 291.41382574406657,
"volume_molar": 12.535250557434864,
"formula_full": "Dy1 Mg2 Mn3 S8",
"formula_reduced": "DyMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.33392648,
"energy_per_atom": -6.166709034285715,
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"updated_at": "2021-11-28T01:38:13.025000Z",
"spacegroup": 166
},
{
"id": "mp-1205782",
"created_at": "2022-09-04T14:48:02.518829Z",
"structure_string": "Sm3 Ag4 Ge4\n1.0\n4.421486 0.000000 0.000000\n0.000000 7.193495 0.000000\n-2.210742 -3.596748 7.346072\nSm Ag Ge\n3 4 4\ndirect\n0.872590 0.372590 0.745181 Sm\n0.127410 0.627410 0.254819 Sm\n0.000000 0.000000 0.000000 Sm\n0.331171 0.636185 0.662342 Ag\n0.668829 0.363815 0.337658 Ag\n0.331171 0.026158 0.662342 Ag\n0.668829 0.973842 0.337658 Ag\n0.216549 0.216549 0.433099 Ge\n0.783451 0.783451 0.566901 Ge\n0.500000 0.682353 0.000000 Ge\n0.500000 0.317647 0.000000 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Sm",
"density": 8.33730117243918,
"density_atomic": 0.04707922491334337,
"volume": 233.64870641450045,
"volume_molar": 12.791503622000333,
"formula_full": "Sm3 Ag4 Ge4",
"formula_reduced": "Sm3(AgGe)4",
"formula_anonymous": "A3B4C4",
"energy": -50.02254957,
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"updated_at": "2021-11-28T01:38:17.867000Z",
"spacegroup": 71
},
{
"id": "mp-1199704",
"created_at": "2022-09-04T14:48:04.628841Z",
"structure_string": "Na4 Pr4 P8 H16 C4 O28\n1.0\n0.001736 0.000000 6.768181\n6.889403 0.000000 -0.102923\n0.000000 15.955218 0.000000\nNa Pr P H C O\n4 4 8 16 4 28\ndirect\n0.146482 0.715378 0.489665 Na\n0.353518 0.284622 0.989665 Na\n0.853518 0.284622 0.510335 Na\n0.646482 0.715378 0.010335 Na\n0.595384 0.839244 0.605149 Pr\n0.904616 0.160756 0.105149 Pr\n0.404616 0.160756 0.394851 Pr\n0.095384 0.839244 0.894851 Pr\n0.645368 0.670122 0.419028 P\n0.854632 0.329878 0.919028 P\n0.354632 0.329878 0.580972 P\n0.145368 0.670122 0.080972 P\n0.098092 0.002915 0.660606 P\n0.401908 0.997085 0.160606 P\n0.901908 0.997085 0.339394 P\n0.598092 0.002915 0.839394 P\n0.934597 0.695858 0.713373 H\n0.565403 0.304142 0.213373 H\n0.065403 0.304142 0.286627 H\n0.434597 0.695858 0.786627 H\n0.898038 0.517361 0.652193 H\n0.601962 0.482639 0.152193 H\n0.101962 0.482639 0.347807 H\n0.398038 0.517361 0.847807 H\n0.864542 0.654370 0.299800 H\n0.635458 0.345629 0.799800 H\n0.135458 0.345629 0.700200 H\n0.364542 0.654370 0.200200 H\n0.653754 0.792555 0.279269 H\n0.846246 0.207445 0.779269 H\n0.346246 0.207445 0.720731 H\n0.153754 0.792555 0.220731 H\n0.769472 0.767072 0.326202 C\n0.730528 0.232928 0.826202 C\n0.230528 0.232928 0.673798 C\n0.269472 0.767072 0.173798 C\n0.235492 0.872320 0.609635 O\n0.264508 0.127680 0.109635 O\n0.764508 0.127680 0.390365 O\n0.735492 0.872320 0.890365 O\n0.901654 0.040233 0.614048 O\n0.598346 0.959767 0.114048 O\n0.098346 0.959767 0.385952 O\n0.401654 0.040233 0.885952 O\n0.491421 0.822563 0.449524 O\n0.008579 0.177437 0.949524 O\n0.508579 0.177437 0.550476 O\n0.991421 0.822563 0.050476 O\n0.798624 0.646314 0.490774 O\n0.701376 0.353686 0.990774 O\n0.201376 0.353686 0.509226 O\n0.298624 0.646314 0.009226 O\n0.545212 0.480602 0.393035 O\n0.954788 0.519398 0.893035 O\n0.454788 0.519398 0.606965 O\n0.045212 0.480602 0.106965 O\n0.831123 0.615631 0.685023 O\n0.668877 0.384369 0.185023 O\n0.168877 0.384369 0.314977 O\n0.331123 0.615631 0.814977 O\n0.056256 0.916224 0.748577 O\n0.443744 0.083776 0.248577 O\n0.943744 0.083776 0.251423 O\n0.556256 0.916224 0.751423 O\n",
"nsites": 64,
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],
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"density": 3.1594470238504364,
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"formula_full": "Na4 Pr4 P8 H16 C4 O28",
"formula_reduced": "NaPrP2H4CO7",
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"energy": -433.54956733,
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"updated_at": "2021-11-28T01:38:25.020000Z",
"spacegroup": 14
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{
"id": "mp-1212591",
"created_at": "2022-09-04T14:48:02.927877Z",
"structure_string": "Rb8 Ni12 Se8\n1.0\n10.865114 0.000000 0.000000\n5.432557 5.623184 0.000000\n5.432557 0.000000 15.947178\nRb Ni Se\n8 12 8\ndirect\n0.600369 0.131248 0.113777 Rb\n0.285854 0.868752 0.113777 Rb\n0.268382 0.131248 0.886223 Rb\n0.149631 0.368752 0.386223 Rb\n0.845394 0.868752 0.886223 Rb\n0.464146 0.631248 0.386223 Rb\n0.481618 0.368752 0.613777 Rb\n0.904606 0.631248 0.613777 Rb\n0.614155 0.327895 0.759629 Ni\n0.626216 0.672105 0.759629 Ni\n0.057949 0.327895 0.240371 Ni\n0.135845 0.172105 0.740371 Ni\n0.701680 0.672105 0.240371 Ni\n0.123784 0.827895 0.740371 Ni\n0.692051 0.172105 0.259629 Ni\n0.048320 0.827895 0.259629 Ni\n0.875000 0.250000 0.250000 Ni\n0.875000 0.750000 0.250000 Ni\n0.875000 0.250000 0.750000 Ni\n0.375000 0.750000 0.750000 Ni\n0.658928 0.481590 0.179838 Se\n0.161234 0.518410 0.179838 Se\n0.859482 0.481590 0.820162 Se\n0.091072 0.018410 0.320162 Se\n0.320356 0.518410 0.820162 Se\n0.588766 0.981590 0.320162 Se\n0.890518 0.018410 0.679838 Se\n0.429644 0.981590 0.679838 Se\n",
"nsites": 28,
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"elements": [
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],
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"volume": 974.3173220651244,
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"formula_full": "Rb8 Ni12 Se8",
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"energy": -115.37867368,
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"updated_at": "2021-11-28T01:38:20.759000Z",
"spacegroup": 70
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{
"id": "mp-1353529",
"created_at": "2022-09-04T14:48:02.091907Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.463578 0.000000 0.000000\n-1.931044 8.267849 0.000000\n-3.132713 -4.159930 9.008345\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.955771 0.214990 0.085062 Na\n0.460102 0.730168 0.078627 Na\n0.719276 0.744620 0.271863 Na\n0.989616 0.488109 0.264253 Na\n0.256440 0.249929 0.258600 Na\n0.280724 0.255380 0.728137 Na\n0.743560 0.750071 0.741400 Na\n0.010384 0.511891 0.735747 Na\n0.539898 0.269832 0.921373 Na\n0.044229 0.785010 0.914938 Na\n0.097418 0.841791 0.352263 Fe\n0.588012 0.329498 0.346597 Fe\n0.902582 0.158209 0.647737 Fe\n0.411988 0.670502 0.653403 Fe\n0.776338 0.020706 0.419214 P\n0.264772 0.513914 0.420939 P\n0.735228 0.486086 0.579061 P\n0.223662 0.979294 0.580786 P\n0.196196 0.956979 0.071520 C\n0.713326 0.466519 0.055465 C\n0.803804 0.043021 0.928480 C\n0.286674 0.533481 0.944535 C\n0.755602 0.978781 0.067378 O\n0.220465 0.469951 0.087924 O\n0.282765 0.032263 0.133751 O\n0.794524 0.540399 0.121398 O\n0.057284 0.809171 0.164053 O\n0.567388 0.328104 0.137024 O\n0.441629 0.513832 0.314670 O\n0.773120 0.198377 0.323009 O\n0.954308 0.006902 0.322792 O\n0.232461 0.677962 0.329879 O\n0.732614 0.485543 0.433542 O\n0.220818 0.978270 0.432910 O\n0.105000 0.343496 0.457428 O\n0.616439 0.858626 0.455525 O\n0.383561 0.141374 0.544475 O\n0.895000 0.656504 0.542572 O\n0.267386 0.514457 0.566458 O\n0.779182 0.021730 0.567090 O\n0.226880 0.801623 0.676991 O\n0.558371 0.486168 0.685330 O\n0.767539 0.322038 0.670121 O\n0.045692 0.993098 0.677208 O\n0.942716 0.190829 0.835947 O\n0.432612 0.671896 0.862976 O\n0.717235 0.967737 0.866249 O\n0.205476 0.459601 0.878602 O\n0.244398 0.021219 0.932622 O\n0.779535 0.530049 0.912076 O\n",
"nsites": 50,
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"volume_molar": 7.592284010063881,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
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},
{
"id": "mp-1246678",
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"structure_string": "K1 Cu1 N1\n1.0\n3.236868 -0.731848 0.400938\n2.312781 2.455489 -0.000026\n-0.491429 0.462822 4.811074\nK Cu N\n1 1 1\ndirect\n0.011054 0.994472 0.969567 K\n0.339351 0.330325 0.469744 Cu\n0.667595 0.666203 0.469689 N\n",
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"volume": 47.295118390057404,
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"formula_full": "K1 Cu1 N1",
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{
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"structure_string": "Tb2 Te3\n1.0\n9.816850 0.000000 0.000000\n0.000000 9.816850 0.000000\n0.000000 0.000000 35.751802\nTb Te\n2 3\ndirect\n0.500000 0.500000 0.284070 Tb\n0.500000 0.500000 0.715930 Tb\n0.500000 0.500000 0.642031 Te\n0.500000 0.500000 0.357969 Te\n0.500000 0.500000 0.000000 Te\n",
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"formula_full": "Tb2 Te3",
"formula_reduced": "Tb2Te3",
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},
{
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"created_at": "2022-09-04T14:47:37.160732Z",
"structure_string": "Sb10 Te6 O36\n1.0\n4.902224 7.464293 0.000000\n-4.902224 7.464293 0.000000\n0.000000 1.029157 11.917504\nSb Te O\n10 6 36\ndirect\n0.488881 0.150131 0.961539 Sb\n0.726313 0.890073 0.453000 Sb\n0.645641 0.638147 0.282713 Sb\n0.265060 0.053179 0.797835 Sb\n0.361853 0.354359 0.717287 Sb\n0.928595 0.071405 0.000000 Sb\n0.698592 0.301408 0.500000 Sb\n0.946821 0.734940 0.202165 Sb\n0.109927 0.273687 0.547000 Sb\n0.849869 0.511119 0.038461 Sb\n0.192941 0.559158 0.964240 Te\n0.758726 0.191776 0.247953 Te\n0.808224 0.241274 0.752047 Te\n0.168379 0.602758 0.443642 Te\n0.397242 0.831621 0.556358 Te\n0.440842 0.807059 0.035760 Te\n0.993595 0.551635 0.911748 O\n0.560818 0.241604 0.816728 O\n0.505745 0.418578 0.607982 O\n0.873569 0.210400 0.373498 O\n0.758396 0.439182 0.183272 O\n0.789600 0.126431 0.626502 O\n0.142100 0.690111 0.286205 O\n0.879643 0.041633 0.844544 O\n0.849193 0.390331 0.561864 O\n0.549763 0.832784 0.380737 O\n0.363200 0.361255 0.030936 O\n0.047386 0.517300 0.120924 O\n0.055272 0.184293 0.717368 O\n0.268272 0.253419 0.864665 O\n0.638745 0.636800 0.969064 O\n0.451874 0.715723 0.191641 O\n0.249243 0.033709 0.491207 O\n0.746581 0.731728 0.135335 O\n0.581422 0.494255 0.392018 O\n0.966291 0.750757 0.508793 O\n0.144593 0.407863 0.406149 O\n0.362300 0.147225 0.665153 O\n0.958367 0.120357 0.155456 O\n0.284277 0.548126 0.808359 O\n0.161710 0.001768 0.940192 O\n0.879348 0.310434 0.960102 O\n0.482700 0.952614 0.879076 O\n0.309889 0.857900 0.713795 O\n0.815707 0.944728 0.282632 O\n0.852775 0.637700 0.334847 O\n0.592137 0.855407 0.593851 O\n0.689566 0.120652 0.039898 O\n0.609669 0.150807 0.438136 O\n0.167216 0.450237 0.619263 O\n0.998232 0.838290 0.059808 O\n0.448365 0.006405 0.088252 O\n",
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],
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"formula_full": "Sb10 Te6 O36",
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"spacegroup": 5
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{
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"structure_string": "Ca1 Si3 C4\n1.0\n-2.227638 -2.227638 0.000000\n0.000000 2.227638 -2.227638\n5.150235 -7.377873 -7.377873\nCa Si C\n1 3 4\ndirect\n0.487815 0.743907 0.768278 Ca\n0.981009 0.990505 0.028486 Si\n0.500115 0.250057 0.249828 Si\n0.018968 0.509484 0.471548 Si\n0.867567 0.933783 0.198650 C\n0.388881 0.194441 0.416678 C\n0.911384 0.455692 0.632925 C\n0.344262 0.672131 0.983608 C\n",
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],
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"density": 2.897719550193994,
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"volume": 98.78086401627972,
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"formula_full": "Ca1 Si3 C4",
"formula_reduced": "CaSi3C4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:38:12.309000Z",
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]
}